Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:23:57 UTC |
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Update Date | 2021-09-26 22:58:23 UTC |
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HMDB ID | HMDB0248208 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | alpha-Eleostearic acid |
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Description | 9,11,13-octadecatrienoic acid, also known as C18:3 N-5,7,9 or eleostearic acid, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on 9,11,13-octadecatrienoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-eleostearic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Eleostearic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCCCC=CC=CC=CCCCCCCCC(O)=O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20) |
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Synonyms | Value | Source |
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9,11,13-Octadecatrienoic acids | ChEBI | C18:3 N-5,7,9 | ChEBI | Eleostearic acid | ChEBI | N-9-Octadecatrienoic acid | ChEBI | Octadeca-9,11,13-trienoic acids | ChEBI | Eleostearate | Generator | N-9-Octadecatrienoate | Generator | 9,11,13-Octadecatrienoate | Generator | 9,11,13-CLN | MeSH | 9,11,13-Conjugated linolenic acid | MeSH | 9C,11t,13t-CLN | MeSH | 9cis,11trans,13trans-Conjugated linolenic acid | MeSH | Eleostearic acid, (e,e,e)-isomer | MeSH | Eleostearic acid, (e,Z,e)-isomer | MeSH | Eleostearic acid, (Z,e,e)-isomer | MeSH | Eleostearic acid, (Z,Z,e)-isomer | MeSH | Trichosanic acid | MeSH | 9,11,13-Octadecatrienoic acid | MeSH, HMDB | a-Eleostearate | Generator | a-Eleostearic acid | Generator | alpha-Eleostearate | Generator | Α-eleostearate | Generator | Α-eleostearic acid | Generator |
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Chemical Formula | C18H30O2 |
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Average Molecular Weight | 278.436 |
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Monoisotopic Molecular Weight | 278.224580206 |
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IUPAC Name | octadeca-9,11,13-trienoic acid |
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Traditional Name | eleostearic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCC=CC=CC=CCCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20) |
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InChI Key | CUXYLFPMQMFGPL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Lineolic acids and derivatives |
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Direct Parent | Lineolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Octadecanoid
- Long-chain fatty acid
- Fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Eleostearic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-8960000000-59c083671232b201abc8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Eleostearic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Eleostearic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Eleostearic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Eleostearic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Eleostearic acid 10V, Positive-QTOF | splash10-01t9-4690000000-76ea346646e2d3f7b75c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Eleostearic acid 20V, Positive-QTOF | splash10-0536-9810000000-b47f33760bad1f74f7dc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Eleostearic acid 40V, Positive-QTOF | splash10-05ox-9100000000-f5a89343e9ef6aafee09 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Eleostearic acid 10V, Negative-QTOF | splash10-004i-0090000000-12da14b99ffff5280158 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Eleostearic acid 20V, Negative-QTOF | splash10-056r-1090000000-58271ea1828fd2f36852 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Eleostearic acid 40V, Negative-QTOF | splash10-052f-9510000000-6e24c220dbce17f77c3e | 2021-10-12 | Wishart Lab | View Spectrum |
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